Theoretical Study of the Azo Dye Derived From 2-[6-(benzimidazolyl)azo]-2,4-di chloro phenol and Its Metal Complexes

Abstract

Abstract Metal complexes of Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) of the azo dye ligand derived from 2-[6-(benzimidazolyl)azo]-2,4-di chloro phenol have been theoretically study in order to determine their stability, geometrical and electronic properties. Electrochemical potential, electrophilicity index and chemical hardness were calculated based on the energy level of high occupied molecular orbital HOMO and the energy level of low unoccupied molecular orbital LUMO of the ligand and metal complexes. The experimental electronic spectral and IR data were compared with the theoretically calculated data. Global reactive descriptors for (BIADClP) ligand and Its metal complexes in order to predict some important properties of the metal complexes.